LAMMPS (8 Jul 2015)
units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
kspace_style pppm 1.0e-4

read_data data.ethanol
  orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  3000 atoms
  scanning bonds ...
  5 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  9 = max dihedrals/atom
  reading bonds ...
  2750 bonds
  reading angles ...
  3250 angles
  reading dihedrals ...
  3000 dihedrals
  5 = max # of 1-2 neighbors
  6 = max # of 1-3 neighbors
  10 = max # of 1-4 neighbors
  11 = max # of special neighbors


pair_coeff    1    1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff    1    2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
pair_coeff    1    3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff    1    4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff    1    5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff    2    2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff    2    3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff    2    4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff    2    5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff    3    3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff    3    4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff    3    5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff    4    4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff    4    5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff    5    5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff    *  6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff    1    1 thole 2.051000
pair_coeff    1    2 thole 1.580265
pair_coeff    1    4 thole 1.416087
pair_coeff    1    6 thole 2.051000
pair_coeff    1    7 thole 1.580265
pair_coeff    1    8 thole 1.416087
pair_coeff    2    2 thole 1.217570
pair_coeff    2    4 thole 1.091074
pair_coeff    2    6 thole 1.580265
pair_coeff    2    7 thole 1.217570
pair_coeff    2    8 thole 1.091074
pair_coeff    4    4 thole 0.977720
pair_coeff    4    6 thole 1.416087
pair_coeff    4    7 thole 1.091074
pair_coeff    4    8 thole 0.977720
pair_coeff    6    6 thole 2.051000
pair_coeff    6    7 thole 1.580265
pair_coeff    6    8 thole 1.416087
pair_coeff    7    7 thole 1.217570
pair_coeff    7    8 thole 1.091074
pair_coeff    8    8 thole 0.977720

group gETHANOL molecule 1:250
3000 atoms in group gETHANOL
group gATOMS type 1 2 3 4 5
2250 atoms in group gATOMS
group gDRUDES type 6 7 8
750 atoms in group gDRUDES


neighbor 2.0 bin

variable vTEMP   equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS  equal 1.0

velocity gATOMS  create ${vTEMP} 12345
velocity gATOMS  create 300 12345
velocity gDRUDES create ${vTEMP_D} 12345
velocity gDRUDES create 1 12345

fix fDRUDE all drude C C N C N D D D

fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
  250 = # of size 2 clusters
  250 = # of size 3 clusters
  250 = # of size 4 clusters
  0 = # of frozen angles

comm_modify vel yes
compute cTEMP_ATOM gATOMS temp
compute cTEMP all temp/drude

fix fDTDIR all drude/transform/direct
fix fNPT gATOMS npt temp ${vTEMP} ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso 1 ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso 1 1 500
fix_modify fNPT temp cTEMP_ATOM press thermo_press
WARNING: Temperature for fix modify is not for group all (../fix_nh.cpp:1349)
fix fNVT gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 100.0
fix fNVT gDRUDES nvt temp 1 ${vTEMP_D} 100.0
fix fNVT gDRUDES nvt temp 1 1 100.0
fix fDTINV all drude/transform/inverse

thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
thermo 20

timestep 0.5
run 2000
PPPM initialization ...
  G vector (1/distance) = 0.379738
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0289979
  estimated relative force accuracy = 8.73262e-05
  using double precision FFTs
  3d grid and FFT values/proc = 17908 7200
Rebuild special list taking Drude particles into account
Old max number of 1-2 to 1-4 neighbors: 11
New max number of 1-2 to 1-4 neighbors: 11 (+0)
Neighbor list info ...
  2 neighbor list requests
  update every 1 steps, delay 10 steps, check yes
  master list distance cutoff = 10
Memory usage per processor = 13.7041 Mbytes
Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume cTEMP[1] cTEMP[2] 
       0            0    13868.828    2013.3852    270.28772    11855.443     3145.896    51.880809 0.00019113234            0    8481.5109    514734.14   -514557.98    170217.61    22094.109    381.62759    10.134301 
      20   0.48582006    11385.192    5995.2334    804.83256    5389.9589    2039.7325    2312.5375     131.6961            0    1710.3266    514098.34   -514902.67    75867.639    22408.275    975.26848    406.07565 
      40   0.99611902    9812.3727    6009.1747    806.70411     3803.198    1442.3489    1826.1439    275.19367            0    1288.2864    513934.98   -514963.76    48675.043    22980.115    1057.0177    221.56359 
      60    1.4878449    8857.9452    5779.5973     775.8844     3078.348    1190.8978    1938.6134     328.6837            0    619.31805    513970.98   -514970.15    39710.611    23440.966    1050.9011    133.14424 
      80    1.9926319    8115.7842    5997.9225    805.19356    2117.8617    901.84105    1587.5472    325.40763            0    288.34562    513957.43   -514942.71     37588.95    23834.833      1111.65     89.05492 
     100     2.476769    7496.2555    5770.3833    774.64747    1725.8722    829.63908    1420.6659     325.4016            0    62.343573    514051.62   -514963.79    27294.064    24225.918    1080.2687    60.498473 
     120    2.9719281    6986.5933    5396.9479    724.51547    1589.6454    678.24993    1535.5197    325.88462            0   -9.6649715    514027.05    -514967.4    21720.902    24578.195    1016.3014    42.715633 
     140    3.4472849    6549.0004    5126.6341    688.22709    1422.3663    724.95473    1477.7714    315.11964            0   -99.456489    513960.58    -514956.6    19747.305    24877.008    969.51239    30.977084 
     160    3.8980451    6131.3313    5000.4421     671.2864    1130.8892    703.24856    1302.1192    314.93994            0    -258.4539    514042.28   -514973.25    23050.008    25142.654    948.73049    23.021804 
     180    4.3219371    5749.9765    4700.9451     631.0803    1049.0314    674.94524    1301.4114    310.04938            0   -326.73679    514044.26    -514954.9    14225.484    25400.048    893.75892    17.322075 
     200     4.740237    5429.6012    4392.5738    589.68286    1037.0274    612.00109    1296.2432    303.16019            0   -300.38659     514093.7   -514967.69    10835.073    25622.866    836.16806    13.764486 
     220      5.15255    5133.8314    4290.7369    576.01173    843.09448     572.5199    1261.8055    289.99074            0   -383.71584     514078.3   -514975.81    12509.825    25814.229    817.78562    11.104636 
     240    5.5619049    4850.3859    4120.3634    553.13987     730.0225    553.79223    1263.6533    278.92141            0   -487.76524    514091.35   -514969.93    10891.878    25996.167    785.87197    9.3607763 
     260    5.9694359     4583.988    3911.0361    525.03865    672.95183    541.52258    1175.1553    273.43363            0   -475.23639    514139.68   -514981.61    8086.1508     26168.96    746.55574    7.4653781 
     280    6.3831999    4349.2238    3692.2792    495.67153    656.94461    598.81909    1148.0997    278.87809            0   -444.09603    514045.38   -514970.13    5124.6371    26323.056    705.04252    6.4783461 
     300    6.8002019    4128.9011    3579.5067    480.53234    549.39444     584.0659     1089.513    267.69426            0   -456.87099    514043.55   -514978.56    8350.7748    26456.831    683.94371    5.2650989 
     320    7.2020841    3913.7715    3456.9151    464.07498    456.85644    556.31985    1103.3901     263.8886            0   -485.54294    514000.27   -514981.47     9117.645    26592.844    660.74075    4.5694128 
     340     7.614501    3712.7165    3258.4132    437.42702    454.30329    533.72422    1069.0449    271.85681            0   -454.53938    514001.97   -514967.75    7187.6789    26736.819    622.98237    3.8812925 
     360    8.0251679    3533.3831    3024.1004    405.97159    509.28269    522.55432    1104.3208    276.30864            0   -456.06652    514036.53   -514974.36    4554.9866    26876.658     578.3118    3.3031414 
     380    8.4368989    3367.1791    2971.2717    398.87959    395.90735    508.27248    1059.2247    257.85692            0   -499.68504    514032.55   -514962.31    5645.8885    27002.069    568.38697    2.8305185 
     400     8.841274    3204.9102    2874.2407    385.85361    330.66952      543.884    1018.8809    231.07032            0   -519.33317    514029.07    -514972.9    7250.7314    27123.905    549.89185      2.58326 
     420    9.2528131    3050.6946    2776.6047    372.74643    274.08991    517.42853    953.07588    226.06762            0   -505.60561    514057.02    -514973.9     4026.258    27250.314    531.28072    2.3360857 
     440    9.6643951    2916.2842    2640.2367    354.43965    276.04748    507.06285    983.97334    236.01271            0   -534.64347    514059.65   -514976.01    1708.7076    27364.195    505.24986    2.0765971 
     460    10.070477     2787.525    2609.5902     350.3255    177.93484    485.64382    933.57906    234.95019            0   -560.61753    514069.83   -514985.45    3400.5283    27458.081    499.48921    1.8097272 
     480    10.475857    2662.4983    2514.1778    337.51682     148.3205    464.67048     928.2622    239.37954            0   -570.38391    514070.86   -514984.47    5084.8137    27547.559    481.26939    1.6441432 
     500    10.904204    2540.5544    2433.5504    326.69297    107.00399    473.29419    888.73276    239.40578            0   -565.68691    514057.33   -514986.07    3134.3575    27643.279    465.87938    1.4891037 
     520    11.343421    2432.2068    2375.3395    318.87842    56.867315    460.28707    838.60936    229.00812            0   -579.13202    514093.74   -514985.64     468.2212    27732.471    454.76741    1.3789343 
     540    11.792302    2328.8171    2275.0598    305.41633    53.757301     473.0817    875.54202    220.60952            0   -604.11383    514075.79   -514987.16    2632.7729    27804.408    435.55777    1.3457292 
     560     12.22888    2228.6146     2278.324    305.85454   -49.709377     455.5848    820.87873    215.10398            0   -604.72916    514052.45      -514989    3784.1433    27875.141    436.27421    1.1341637 
     580    12.654423    2134.4153    2127.9966    285.67378     6.418699    480.68271    836.79983    219.13997            0   -563.30761    514019.28   -514986.18    1359.5795    27951.068    407.46389    1.1159357 
     600    13.083667     2048.478    2102.9555    282.31212   -54.477504    486.30135    796.43014    225.04094            0   -574.89912    514003.04   -514990.39   -91.420338    28017.963    402.69778    1.0358317 
     620      13.5203      1967.44    2048.4369    274.99325    -80.99691    477.38009    786.20772    223.98767            0   -570.14552    513997.92   -514996.35     1828.852    28070.312     392.2522     1.022388 
     640    13.946543    1888.1309    1981.5653    266.01604   -93.434406    482.74621    801.17707    222.68721            0   -557.43764    513952.32   -514994.92    3812.5405    28123.574    379.47281   0.92888841 
     660    14.383896    1813.0614    1959.0076    262.98777   -145.94621    498.24936    750.64093    217.17501            0   -556.66175    513938.55    -514993.9    1151.2704    28187.531    375.17051    0.8773937 
     680     14.80455    1744.8321    1911.6727    256.63328   -166.84059    497.04089    725.18698    211.02114            0   -553.89822     513944.3   -514990.49     108.9445    28245.999     366.1283   0.80270876 
     700    15.246875    1678.1628     1915.389    257.13218   -237.22624    490.51443    719.69473    202.03683            0   -569.53274    513909.13   -514989.07    2213.2168    28294.676    366.86695   0.74153849 
     720    15.683303     1612.159    1862.0857    249.97646    -249.9267    500.42186    728.44302     190.2785            0   -551.64436    513871.73   -514989.15    3052.5153    28347.921    356.64838   0.74199104 
     740    16.103407     1549.912    1792.3564    240.61562   -242.44438    497.29156    738.60345    175.54129            0    -547.7015    513880.63   -514986.81    737.97658    28409.346    343.29706   0.70477013 
     760    16.533572    1493.1418    1799.8951    241.62766   -306.75333    503.57865    709.28516    169.31508            0   -559.17797    513862.16   -514991.92   -783.64904    28463.359    344.75876   0.66625709 
     780    16.963103    1437.0356    1824.9946    244.99715     -387.959    510.43018    661.31998     170.2197            0   -556.60498    513818.25   -514991.58    1267.2099    28503.341    349.56422   0.68065257 
     800    17.384911    1382.5837    1736.8044    233.15801   -354.22065    514.28158    697.39733    172.11237            0   -554.93413    513805.74   -514988.82    1744.7575    28543.482    332.66462   0.66506284 
     820    17.818295    1332.0449    1690.9863    227.00714   -358.94137    509.37962    686.56323    172.95557            0   -552.94994    513815.42   -514990.31   -146.04099    28586.704    323.91181   0.59356692 
     840    18.239769    1285.5293    1685.7656    226.30629   -400.23625    507.19659    662.75791    170.55111            0    -559.5183    513807.26   -514988.49   -690.12588    28621.306    322.90879   0.59871543 
     860    18.672279    1239.7943    1704.6913    228.84697   -464.89697    495.88249    658.89516    170.34465            0   -574.82534    513772.88   -514988.07    747.30519    28645.706    326.53407   0.60529545 
     880    19.094243    1195.2074    1673.5516    224.66662   -478.34417    498.99767    648.88222    170.51909            0   -557.50585    513743.81   -514983.05    1172.8191     28670.55    320.57923   0.57095732 
     900    19.530344     1153.213    1639.9317     220.1533   -486.71872    502.48114    643.51414    178.70544            0   -556.38218     513730.3   -514985.34   -511.40662    28697.799    314.13852   0.56091919 
     920    19.954644    1114.1622    1615.9735    216.93702   -501.81127     514.7973    630.19712     179.3982            0   -549.54237    513714.55   -514991.21    -1422.316      28716.8    309.53594   0.58362776 
     940    20.390261    1076.2212    1626.9734    218.41371   -550.75226    512.58732    621.31396    171.70796            0   -553.00677    513686.03   -514989.39    298.59388    28723.942    311.66248   0.54203006 
     960    20.813949    1040.0451    1613.5266    216.60854   -573.48149    511.51922    601.98585    170.02867            0   -546.21382    513682.83   -514993.63    795.90454    28731.424    309.06864   0.57947773 
     980    21.252467    1005.5683    1568.0671    210.50581   -562.49882    514.83412    629.32638    175.23649            0   -544.55558    513654.63   -514991.97   -1246.8402    28741.467    300.36369   0.55676445 
    1000    21.687328    973.43654    1565.2947    210.13362   -591.85814    505.31069    600.76156    165.13032            0   -554.93709    513685.33   -514993.45   -1299.6769    28742.033     299.8319   0.55747244 
    1020    22.104826    942.30585    1571.1252    210.91634   -628.81931    506.25625    614.52982    152.39206            0   -569.20109    513660.58   -514993.37   -197.40138    28733.481    300.94692    0.5637722 
    1040    22.524452    912.01118    1595.3373    214.16671   -683.32616    489.65166    569.71087    159.37841            0   -590.61264    513680.34    -514991.8     467.8096    28724.925    305.59134   0.55703469 
    1060    22.949422    883.20635    1542.2363    207.03814   -659.02996    503.02658    589.43979    165.92415            0   -599.75711     513674.6   -514992.27   -2148.0784    28718.444    295.39616   0.59339691 
    1080    23.371693    856.19688     1533.476    205.86212   -677.27914    507.92146    576.49892    168.14482            0   -578.48635     513634.3   -514985.66   -1762.3643    28699.157    293.71591   0.59543987 
    1100    23.796874    831.36718    1484.0494    199.22681   -652.68218    514.09435    608.64804    163.13622            0   -567.49464    513613.56   -514984.63    33.441222     28670.69    284.23352   0.61219688 
    1120    24.215957    808.52756    1520.8457    204.16656   -712.31817    513.70662    561.61909    163.36198            0   -559.46566    513591.68   -514983.22   -310.69178    28645.197    291.28494   0.61812087 
    1140    24.641242    786.87445    1489.3947     199.9444   -702.52028    523.97711    584.65081    162.32286            0   -549.07998       513560   -514984.39    -1685.574    28620.442    285.24697   0.63849523 
    1160    25.055568    766.64827    1508.2693    202.47822   -741.62101    514.35266    584.91055    152.45332            0     -535.165    513525.54   -514983.72   -1901.0493    28587.357    288.85135   0.67096559 
    1180    25.482658    749.02928    1511.1172    202.86054   -762.08788    536.05747    571.22043    147.19144            0   -519.37083    513485.14   -514982.32    866.88063    28547.627    289.37844   0.71496578 
    1200    25.894749    733.35099    1503.6268    201.85499   -770.27581    533.87098    589.37041    152.16808            0   -519.57804    513457.84   -514983.94    14.805399     28517.39    287.93411   0.73458768 
    1220    26.325628    718.27504    1498.0867    201.11126   -779.81165    559.91487    564.18647    156.27378            0   -507.13199    513432.42   -514985.48   -1279.1075    28491.202    286.86673   0.74700594 
    1240    26.738918     704.4507    1488.7649    199.85985   -784.31417    566.05166    579.79847    161.35046            0   -468.44357    513361.55   -514984.62     -53.3159    28461.135    285.06732   0.77592838 
    1260    27.171522    693.03769    1494.1149    200.57807   -801.07721    573.62194     573.3094    158.43371            0   -453.27917    513333.62   -514986.78     977.9179    28434.863    286.07064   0.82794452 
    1280    27.586875    683.35215    1479.0049    198.54962   -795.65277    580.54264    596.95031    153.53994            0   -437.44286    513297.62   -514986.86    808.24663    28418.774    283.16101   0.85830865 
    1300    28.005456    675.21985    1490.3973      200.079    -815.1775    586.97926    575.85031    144.74048            0    -412.9591    513274.88   -514984.67   -448.16581     28409.96    285.30833    0.9437975 
    1320    28.436763    668.22782    1489.1302    199.90889   -820.90236    576.19343    605.89694      140.779            0   -423.95547     513263.1   -514982.91   -40.766531    28400.261     285.0744   0.92283057 
    1340    28.854671    662.60827    1506.0283    202.17738   -843.42002    580.70797     578.1842     144.8341            0   -430.96333    513260.37   -514976.56    977.60336    28392.015    288.27815    1.0060347 
    1360    29.284718    658.23752    1527.6526    205.08035   -869.41511    577.91716    570.16602    152.14574            0   -451.11548    513260.04   -514978.56    374.82603    28390.744    292.41271     1.031412 
    1380    29.707547    654.96847    1486.4979    199.55551   -831.52939    580.08595    585.05597    157.33942            0   -437.07207    513264.24   -514981.18   -245.84993    28392.431    284.49746    1.0915693 
    1400    30.132399     652.9829    1510.7519    202.81151   -857.76902     568.8718    573.40304    151.53282            0   -426.40132    513257.71   -514982.89   -48.059208    28392.645    289.13172    1.1272637 
    1420     30.56509    652.00089    1494.6519    200.65015   -842.65097    571.38637    600.46686    145.25854            0   -443.09809    513270.44    -514987.1    744.84418    28392.941    286.01743    1.1922923 
    1440    30.993519    651.93656    1520.3356    204.09807   -868.39904    569.20772    591.53184    144.73613            0   -452.45231    513268.58      -514990    462.47894    28397.996    290.93612    1.2038241 
    1460    31.413554     652.8797    1538.7905    206.57555   -885.91076      576.968     569.3361    144.29397            0   -461.95958       513278   -514992.55   -703.88926    28405.143    294.44272    1.2767432 
    1480    31.854234    654.43984     1560.998    209.55681   -906.55813    573.32119    550.83703    151.55603            0   -471.87704     513285.3   -514995.69    -634.5939    28407.003     298.6883    1.3039308 
    1500    32.258767    656.25668    1535.2085     206.0947   -878.95186     565.7821    581.34544    155.11099            0   -493.26681    513302.34   -514990.27    141.09795    28404.376    293.73526    1.3252685 
    1520    32.667376    658.76245    1540.1255    206.75478   -881.36305    562.28162     566.2439    153.62339            0   -481.21787    513306.74   -514989.04    320.45957    28402.754    294.65144    1.3869014 
    1540    33.067487    662.13708    1524.8473    204.70375   -862.71024    547.98628    591.76817    150.15973            0   -460.97843     513297.6   -514989.25   -130.86158     28403.27    291.71099     1.413931 
    1560    33.480413    666.19858    1506.8716    202.29059   -840.67298    559.57219    594.04584    156.75269            0   -475.69342    513317.61   -514992.96    -357.4244    28402.761    288.27566    1.3890257 
    1580    33.881172    670.71346    1535.3958    206.11984   -864.68236    562.04024    577.64202    164.82634            0   -495.24757    513322.21   -514996.15    278.58466    28400.233    293.74325    1.3903967 
    1600    34.282713    676.13061     1559.338    209.33397   -883.20743    570.25038    568.59163    172.20015            0    -497.5923    513299.59   -514996.24   -86.394917    28399.201    298.31271    1.4378209 
    1620    34.693053    681.80099    1552.6868    208.44108   -870.88582    572.69475     589.3952    176.11924            0   -485.89655    513274.18   -514997.38   -1204.2981    28396.883    297.01677    1.4865321 
    1640    35.094327    687.72244    1565.9114    210.21642     -878.189    578.48421    587.25138    174.28163            0     -490.691    513265.29    -514992.8   -581.44816    28387.006    299.57429    1.4344443 
    1660     35.50466    693.90688    1558.2867    209.19283   -864.37979    583.51938    605.39763    171.58103            0   -488.26355    513255.15   -514991.76    341.26177    28374.079    298.09208    1.4823162 
    1680    35.905614    699.81947    1608.5571     215.9414   -908.73759    585.45342    590.42357    171.65094            0   -478.75081    513211.28    -514988.8    77.131096    28364.346    307.75695    1.4172031 
    1700    36.320681    705.27021     1587.164    213.06948   -881.89376    609.44479     581.8672     172.3033            0   -457.17018    513197.71   -514986.05   -666.39751    28355.734     303.6806    1.3594258 
    1720    36.728727    710.00906    1608.1379    215.88513   -898.12885    612.49125    598.01777    167.03198            0   -445.09105    513154.85   -514985.42   -87.720392    28343.913    307.66062     1.454487 
    1740    37.130271    714.53567    1580.0753    212.11786   -865.53967    624.57295    619.34825    165.15138            0   -426.77348    513138.14   -514985.98    1176.8164    28333.357    302.31339    1.3787996 
    1760    37.542675    718.03805    1624.8218    218.12487   -906.78379    608.77029    596.31671     153.7484            0   -409.62158    513134.59   -514990.59     800.3654    28331.535    310.89569    1.3688034 
    1780    37.943518    720.37511    1609.0275    216.00455   -888.65236    640.15257    613.63079    151.83793            0   -394.53333    513087.34   -514987.08   -257.84624    28335.192    307.88341    1.3325434 
    1800    38.353172     721.7956     1606.901    215.71908    -885.1054    621.86791    602.54827    163.37359            0    -396.5738    513111.86   -514988.19    600.83028    28337.874    307.50221    1.2708112 
    1820    38.755103     722.6791    1563.6639     209.9147   -840.98481    658.28036    609.55302    175.97253            0   -386.62661    513087.76   -514985.92    1673.6509    28345.014    299.23272    1.2261086 
    1840    39.156883    723.36526    1560.0643    209.43147   -836.69905    621.56238     639.2919    183.25684            0   -391.12333     513097.3   -514986.98    948.98786    28362.795    298.55837    1.1894608 
    1860    39.568864    724.34062    1560.3485    209.46963   -836.00792    648.95076    621.00344    183.45409            0   -412.61997    513112.89   -514989.69   -494.41519    28385.176    298.60946    1.1973936 
    1880     39.96934    725.55016    1589.2514    213.34971   -863.70126     617.1181    598.13412    185.78351            0   -430.81566    513151.32   -514985.25    301.61577    28403.364     304.1812    1.1250834 
    1900    40.379241     726.4494    1555.4145    208.80726   -828.96513    616.25066    631.90687    175.77829            0   -439.44651     513173.5   -514986.96    1079.4893    28422.072    297.69125    1.1328664 
    1920    40.778163      727.328    1577.4105    211.76012   -850.08251    606.30559    616.55697    170.46944            0   -442.17245    513181.84   -514983.08    4.4471417    28445.679    301.93699     1.065083 
    1940    41.186491    728.19228    1574.1105     211.3171   -845.91818    625.03022    624.89302    167.86917            0   -451.74938    513172.29   -514984.25   -891.08022     28467.03     301.3211     1.026012 
    1960     41.58233    728.61768    1624.4163    218.07043   -895.79862    599.93561    599.92993    167.38843            0   -465.99755    513188.14    -514985.2   -216.32489    28480.762    310.97645   0.99894847 
    1980    41.996931    727.92162    1627.8345    218.52931   -899.91293    612.92861    601.82319    165.16403            0   -447.59836    513151.59   -514983.82    865.41931    28491.981    311.64212   0.97473559 
    2000    42.398021    726.10625    1615.3704    216.85607   -889.26418    609.59944    604.55036    169.50136            0   -443.24252    513152.61   -514982.28   -436.06261    28506.736     309.2898   0.88821892 
Loop time of 42.3981 on 4 procs for 2000 steps with 3000 atoms

Pair  time (%) = 14.495 (34.1878)
Bond  time (%) = 2.06082 (4.86065)
Kspce time (%) = 7.76109 (18.3053)
Neigh time (%) = 0.634993 (1.49769)
Comm  time (%) = 1.07386 (2.53281)
Outpt time (%) = 0.0100121 (0.0236145)
Other time (%) = 16.3623 (38.5921)

Nlocal:    750 ave 774 max 711 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost:    5796.5 ave 5864 max 5731 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs:    165579 ave 169096 max 157793 min
Histogram: 1 0 0 0 0 0 0 0 1 2

Total # of neighbors = 662315
Ave neighs/atom = 220.772
Ave special neighs/atom = 10.5
Neighbor list builds = 63
Dangerous builds = 0
